Try beta.chemspider
1,3-Bis(2,4-dimethoxyphenyl)-1,3-propanedione
COc1ccc(c(c1)OC)C(=O)CC(=O)c2ccc(cc2OC)OC
InChI=1S/C19H20O6/c1-22-12-5-7-14(18(9-12)24-3)16(20)11-17(21)15-8-6-13(23-2)10-19(15)25-4/h5-10H,11H2,1-4H3
KWBFJDUJUZGKQY-UHFFFAOYSA-N
CSID:519000, http://www.chemspider.com/Chemical-Structure.519000.html (accessed 02:13, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.41 (Adapted Stein & Brown method) Melting Pt (deg C): 181.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-008 (Modified Grain method) Subcooled liquid VP: 6.39E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 25.24 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.675E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -12.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1249 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1607 (months ) Biowin4 (Primary Survey Model) : 3.6149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8044 Biowin6 (MITI Non-Linear Model): 0.6835 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1005 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.52E-005 Pa (6.39E-007 mm Hg) Log Koa (Koawin est ): 15.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.8438 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1735 Log Koc: 3.239 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.645 (BCF = 4.421) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 1.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.791E+010 hours (2.829E+009 days) Half-Life from Model Lake : 7.408E+011 hours (3.087E+010 days) Removal In Wastewater Treatment: Total removal: 4.54 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.27e-007 1.26 1000 Water 11.6 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 0.201 1.3e+004 0 Persistence Time: 2.6e+003 hr
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